1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 856763
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-3-7-16(8-4-13)21-10-9-20(12-17(21)22)18(23)15-6-5-14(2)19-11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: DZCGJUZMPBZESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(6-methyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 87.9144 cm^3
• 极化性: 33.221573 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.294926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2746964
• LogD (pH = 7.4): 1.3028122
• Log P: 1.3031837

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.23